#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:35:12 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179797 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/93/7009303.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7009303
loop_
_publ_author_name
'Detti, Serena'
'Lumini, Tito'
'Roulet, Raymond'
'Schenk, Kurt'
'Ros, Renzo'
'Tassan, Augusto'
_publ_section_title
;
 Bis(diphosphino)methanide and hydride derivatives of Ir4(CO)12
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1645
_journal_paper_doi               10.1039/a909881j
_journal_year                    2000
_chemical_formula_sum            'C71 H53 Cl2 Ir4 N O9 P4'
_chemical_formula_weight         2027.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.0210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6694(8)
_cell_length_b                   26.479(2)
_cell_length_c                   20.7990(13)
_cell_measurement_temperature    293(2)
_cell_volume                     6960.3(8)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28587
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    7.848
_exptl_absorpt_correction_T_max  0.0530
_exptl_absorpt_correction_T_min  0.0210
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            gelb
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_F_000             3840
_refine_diff_density_max         1.630
_refine_diff_density_min         -0.998
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.000294(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.816
_refine_ls_goodness_of_fit_obs   1.958
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         11402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.816
_refine_ls_restrained_S_obs      1.958
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_obs          0.0554
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0858
_refine_ls_wR_factor_obs         0.0823
_reflns_number_observed          9191
_reflns_number_total             11402
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a909881j.txt
_cod_data_source_block           Compound_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6960.4(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7009303
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, -z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ir1 Ir 0.43887(3) 0.24817(2) 0.15645(2) 0.05223(13) Uani 1 d . .
Ir2 Ir 0.26799(3) 0.223446(15) 0.22100(2) 0.04483(12) Uani 1 d . .
Ir3 Ir 0.38643(3) 0.306633(15) 0.25618(2) 0.04437(12) Uani 1 d . .
Ir4 Ir 0.46115(3) 0.214035(15) 0.27990(2) 0.04581(12) Uani 1 d . .
O1 O 0.2972(7) 0.3120(3) 0.0658(4) 0.093(3) Uani 1 d . .
O1A O 0.4538(8) 0.1431(4) 0.0967(5) 0.121(4) Uani 1 d . .
O1B O 0.6615(6) 0.2911(3) 0.1480(4) 0.091(3) Uani 1 d . .
O2 O 0.2277(7) 0.1188(3) 0.1647(4) 0.093(3) Uani 1 d . .
O2C O 0.0832(7) 0.2858(3) 0.1637(4) 0.090(3) Uani 1 d . .
O3 O 0.5929(7) 0.3647(3) 0.2675(4) 0.089(3) Uani 1 d . .
O3C O 0.2332(7) 0.3857(3) 0.1992(4) 0.092(3) Uani 1 d . .
O4A O 0.4996(7) 0.1032(3) 0.2569(4) 0.091(3) Uani 1 d . .
O4B O 0.6839(6) 0.2471(3) 0.3172(4) 0.091(3) Uani 1 d . .
C1 C 0.3515(9) 0.2869(4) 0.1000(5) 0.061(3) Uani 1 d . .
C1A C 0.4483(9) 0.1835(5) 0.1200(6) 0.074(3) Uani 1 d . .
C1B C 0.5782(11) 0.2754(4) 0.1513(5) 0.070(3) Uani 1 d . .
C2 C 0.2427(8) 0.1582(5) 0.1852(5) 0.057(3) Uani 1 d . .
C2C C 0.1525(9) 0.2614(4) 0.1842(5) 0.062(3) Uani 1 d . .
C3 C 0.5138(10) 0.3427(4) 0.2632(5) 0.064(3) Uani 1 d . .
C3C C 0.2922(9) 0.3561(4) 0.2229(5) 0.058(3) Uani 1 d . .
C4A C 0.4844(8) 0.1450(5) 0.2682(5) 0.061(3) Uani 1 d . .
C4B C 0.5992(10) 0.2328(4) 0.3074(5) 0.067(3) Uani 1 d . .
P2 P 0.2471(2) 0.20132(10) 0.32565(11) 0.0456(6) Uani 1 d . .
P3 P 0.3781(2) 0.29084(10) 0.36440(11) 0.0447(6) Uani 1 d . .
C32 C 0.3658(7) 0.2235(3) 0.3678(4) 0.047(2) Uani 1 d . .
H32 H 0.4033(7) 0.2020(3) 0.4024(4) 0.056 Uiso 1 d R .
C200 C 0.2406(8) 0.1341(4) 0.3427(4) 0.053(3) Uani 1 d . .
C201 C 0.1509(9) 0.1083(4) 0.3230(5) 0.076(3) Uani 1 d . .
H201 H 0.0935(9) 0.1258(4) 0.3036(5) 0.091 Uiso 1 calc R .
C202 C 0.1438(11) 0.0570(5) 0.3312(6) 0.095(4) Uani 1 d . .
H202 H 0.0826(11) 0.0398(5) 0.3170(6) 0.114 Uiso 1 calc R .
C203 C 0.2297(13) 0.0309(5) 0.3613(7) 0.105(5) Uani 1 d . .
H203 H 0.2255(13) -0.0037(5) 0.3678(7) 0.126 Uiso 1 calc R .
C204 C 0.3188(11) 0.0563(5) 0.3810(6) 0.091(4) Uani 1 d . .
H204 H 0.3760(11) 0.0391(5) 0.4011(6) 0.109 Uiso 1 calc R .
C205 C 0.3244(9) 0.1071(4) 0.3712(5) 0.074(3) Uani 1 d . .
H205 H 0.3866(9) 0.1241(4) 0.3842(5) 0.089 Uiso 1 calc R .
C210 C 0.1288(8) 0.2221(4) 0.3648(4) 0.049(2) Uani 1 d . .
C211 C 0.0448(8) 0.2442(4) 0.3313(6) 0.072(3) Uani 1 d . .
H211 H 0.0463(8) 0.2485(4) 0.2870(6) 0.086 Uiso 1 calc R .
C212 C -0.0431(10) 0.2605(5) 0.3618(7) 0.088(4) Uani 1 d . .
H212 H -0.0986(10) 0.2765(5) 0.3382(7) 0.105 Uiso 1 calc R .
C213 C -0.0479(10) 0.2532(5) 0.4260(8) 0.081(4) Uani 1 d . .
H213 H -0.1079(10) 0.2631(5) 0.4461(8) 0.097 Uiso 1 calc R .
C214 C 0.0311(12) 0.2324(6) 0.4596(6) 0.099(5) Uani 1 d . .
H214 H 0.0268(12) 0.2284(6) 0.5038(6) 0.118 Uiso 1 calc R .
C215 C 0.1234(10) 0.2158(5) 0.4313(5) 0.078(4) Uani 1 d . .
H215 H 0.1790(10) 0.2011(5) 0.4563(5) 0.094 Uiso 1 calc R .
C300 C 0.4955(7) 0.3063(4) 0.4180(4) 0.048(2) Uani 1 d . .
C301 C 0.5185(9) 0.3574(4) 0.4261(5) 0.066(3) Uani 1 d . .
H301 H 0.4783(9) 0.3813(4) 0.4024(5) 0.079 Uiso 1 calc R .
C302 C 0.5996(11) 0.3728(5) 0.4686(6) 0.089(4) Uani 1 d . .
H302 H 0.6148(11) 0.4071(5) 0.4725(6) 0.107 Uiso 1 calc R .
C303 C 0.6565(11) 0.3400(7) 0.5040(6) 0.096(5) Uani 1 d . .
H303 H 0.7087(11) 0.3511(7) 0.5345(6) 0.115 Uiso 1 calc R .
C304 C 0.6373(10) 0.2893(6) 0.4951(6) 0.095(4) Uani 1 d . .
H304 H 0.6806(10) 0.2660(6) 0.5176(6) 0.114 Uiso 1 calc R .
C305 C 0.5540(9) 0.2721(5) 0.4532(5) 0.072(3) Uani 1 d . .
H305 H 0.5392(9) 0.2378(5) 0.4495(5) 0.087 Uiso 1 calc R .
C310 C 0.2792(7) 0.3217(3) 0.4104(4) 0.045(2) Uani 1 d . .
C311 C 0.1967(8) 0.3487(4) 0.3810(5) 0.060(3) Uani 1 d . .
H311 H 0.1913(8) 0.3518(4) 0.3363(5) 0.072 Uiso 1 calc R .
C312 C 0.1198(9) 0.3719(4) 0.4173(6) 0.073(3) Uani 1 d . .
H312 H 0.0644(9) 0.3900(4) 0.3968(6) 0.088 Uiso 1 calc R .
C313 C 0.1279(9) 0.3674(4) 0.4827(6) 0.075(3) Uani 1 d . .
H313 H 0.0788(9) 0.3833(4) 0.5071(6) 0.090 Uiso 1 calc R .
C314 C 0.2076(10) 0.3397(5) 0.5126(5) 0.084(4) Uani 1 d . .
H314 H 0.2117(10) 0.3361(5) 0.5571(5) 0.101 Uiso 1 calc R .
C315 C 0.2817(9) 0.3172(5) 0.4773(5) 0.080(4) Uani 1 d . .
H315 H 0.3354(9) 0.2983(5) 0.4985(5) 0.096 Uiso 1 calc R .
P123 P -0.1264(2) 0.01857(11) 0.18694(12) 0.0514(7) Uani 1 d . .
P456 P -0.1963(2) -0.00946(11) 0.31670(13) 0.0536(7) Uani 1 d . .
N N -0.1235(6) -0.0023(3) 0.2579(4) 0.056(2) Uani 1 d . .
C110 C -0.1414(8) 0.0863(4) 0.1815(4) 0.053(3) Uani 1 d . .
C111 C -0.0557(9) 0.1163(5) 0.1714(6) 0.080(4) Uani 1 d . .
H111 H 0.0098(9) 0.1024(5) 0.1639(6) 0.096 Uiso 1 calc R .
C112 C -0.0712(11) 0.1687(6) 0.1729(8) 0.118(5) Uani 1 d . .
H112 H -0.0154(11) 0.1902(6) 0.1654(8) 0.141 Uiso 1 calc R .
C113 C -0.1679(14) 0.1887(5) 0.1852(7) 0.105(5) Uani 1 d . .
H113 H -0.1764(14) 0.2236(5) 0.1868(7) 0.127 Uiso 1 calc R .
C114 C -0.2502(11) 0.1583(5) 0.1949(5) 0.081(4) Uani 1 d . .
H114 H -0.3153(11) 0.1721(5) 0.2033(5) 0.097 Uiso 1 calc R .
C115 C -0.2386(10) 0.1066(4) 0.1923(5) 0.071(3) Uani 1 d . .
H115 H -0.2960(10) 0.0856(4) 0.1978(5) 0.085 Uiso 1 calc R .
C120 C -0.0011(8) 0.0030(4) 0.1551(5) 0.054(3) Uani 1 d . .
C121 C 0.0756(9) -0.0221(5) 0.1924(5) 0.084(4) Uani 1 d . .
H121 H 0.0631(9) -0.0314(5) 0.2343(5) 0.100 Uiso 1 calc R .
C122 C 0.1706(9) -0.0333(5) 0.1682(6) 0.097(5) Uani 1 d . .
H122 H 0.2225(9) -0.0502(5) 0.1937(6) 0.116 Uiso 1 calc R .
C123 C 0.1890(10) -0.0202(5) 0.1082(7) 0.092(4) Uani 1 d . .
H123 H 0.2539(10) -0.0277(5) 0.0923(7) 0.111 Uiso 1 calc R .
C124 C 0.1156(12) 0.0036(6) 0.0709(6) 0.101(5) Uani 1 d . .
H124 H 0.1300(12) 0.0129(6) 0.0293(6) 0.121 Uiso 1 calc R .
C125 C 0.0176(10) 0.0147(5) 0.0933(5) 0.082(4) Uani 1 d . .
H125 H -0.0347(10) 0.0300(5) 0.0663(5) 0.098 Uiso 1 calc R .
C130 C -0.2270(8) -0.0086(4) 0.1326(4) 0.050(3) Uani 1 d . .
C131 C -0.2753(9) 0.0185(4) 0.0812(5) 0.069(3) Uani 1 d . .
H131 H -0.2603(9) 0.0526(4) 0.0764(5) 0.083 Uiso 1 calc R .
C132 C -0.3448(9) -0.0050(6) 0.0379(6) 0.088(4) Uani 1 d . .
H132 H -0.3759(9) 0.0133(6) 0.0035(6) 0.106 Uiso 1 calc R .
C133 C -0.3699(10) -0.0554(6) 0.0443(7) 0.096(4) Uani 1 d . .
H133 H -0.4176(10) -0.0709(6) 0.0145(7) 0.115 Uiso 1 calc R .
C134 C -0.3243(10) -0.0822(5) 0.0945(7) 0.087(4) Uani 1 d . .
H134 H -0.3412(10) -0.1161(5) 0.0996(7) 0.105 Uiso 1 calc R .
C135 C -0.2524(8) -0.0589(5) 0.1382(5) 0.067(3) Uani 1 d . .
H135 H -0.2206(8) -0.0777(5) 0.1720(5) 0.081 Uiso 1 calc R .
C140 C -0.2330(9) 0.0491(4) 0.3505(5) 0.056(3) Uani 1 d . .
C141 C -0.1612(11) 0.0886(5) 0.3493(6) 0.084(4) Uani 1 d . .
H141 H -0.0989(11) 0.0845(5) 0.3287(6) 0.101 Uiso 1 calc R .
C142 C -0.1823(14) 0.1337(7) 0.3784(7) 0.108(5) Uani 1 d . .
H142 H -0.1345(14) 0.1602(7) 0.3769(7) 0.130 Uiso 1 calc R .
C143 C -0.2722(19) 0.1398(7) 0.4095(9) 0.133(8) Uani 1 d . .
H143 H -0.2847(19) 0.1705(7) 0.4291(9) 0.159 Uiso 1 calc R .
C144 C -0.3446(15) 0.1019(7) 0.4125(8) 0.132(7) Uani 1 d . .
H144 H -0.4062(15) 0.1064(7) 0.4337(8) 0.158 Uiso 1 calc R .
C145 C -0.3232(10) 0.0561(5) 0.3829(6) 0.091(4) Uani 1 d . .
H145 H -0.3710(10) 0.0295(5) 0.3851(6) 0.109 Uiso 1 calc R .
C150 C -0.1219(9) -0.0432(4) 0.3778(5) 0.065(3) Uani 1 d . .
C151 C -0.1630(14) -0.0519(8) 0.4361(7) 0.162(9) Uani 1 d . .
H151 H -0.2316(14) -0.0416(8) 0.4427(7) 0.194 Uiso 1 calc R .
C152 C -0.1023(17) -0.0761(8) 0.4855(7) 0.169(9) Uani 1 d . .
H152 H -0.1297(17) -0.0805(8) 0.5255(7) 0.203 Uiso 1 calc R .
C153 C -0.0039(15) -0.0932(7) 0.4758(8) 0.130(6) Uani 1 d . .
H153 H 0.0356(15) -0.1100(7) 0.5086(8) 0.156 Uiso 1 calc R .
C154 C 0.0356(11) -0.0860(5) 0.4193(7) 0.101(5) Uani 1 d . .
H154 H 0.1035(11) -0.0975(5) 0.4131(7) 0.122 Uiso 1 calc R .
C155 C -0.0221(10) -0.0615(4) 0.3688(5) 0.073(3) Uani 1 d . .
H155 H 0.0068(10) -0.0575(4) 0.3292(5) 0.087 Uiso 1 calc R .
C160 C -0.3139(9) -0.0453(5) 0.2952(5) 0.063(3) Uani 1 d . .
C161 C -0.3111(10) -0.0976(5) 0.2999(5) 0.075(3) Uani 1 d . .
H161 H -0.2505(10) -0.1137(5) 0.3174(5) 0.090 Uiso 1 calc R .
C162 C -0.3984(13) -0.1258(6) 0.2785(7) 0.105(5) Uani 1 d . .
H162 H -0.3984(13) -0.1607(6) 0.2834(7) 0.126 Uiso 1 calc R .
C163 C -0.4842(14) -0.1020(9) 0.2502(9) 0.136(8) Uani 1 d . .
H163 H -0.5411(14) -0.1212(9) 0.2334(9) 0.163 Uiso 1 calc R .
C164 C -0.4897(13) -0.0507(8) 0.2456(7) 0.116(6) Uani 1 d . .
H164 H -0.5515(13) -0.0353(8) 0.2287(7) 0.139 Uiso 1 calc R .
C165 C -0.4042(9) -0.0220(5) 0.2657(6) 0.085(4) Uani 1 d . .
H165 H -0.4058(9) 0.0129(5) 0.2600(6) 0.101 Uiso 1 calc R .
Cl1 Cl -0.0719(6) 0.3453(2) 0.0401(3) 0.214(3) Uani 1 d . .
Cl2 Cl 0.0148(6) 0.4428(2) 0.0546(3) 0.222(3) Uani 1 d . .
C100 C 0.0274(16) 0.3797(7) 0.0733(7) 0.151(7) Uani 1 d . .
H101 H 0.0935(16) 0.3673(7) 0.0585(7) 0.181 Uiso 1 calc R .
H102 H 0.0302(16) 0.3757(7) 0.1197(7) 0.181 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C1A 107.4(5) . . ?
C1 Ir1 C1B 105.5(5) . . ?
C1A Ir1 C1B 103.6(5) . . ?
C1 Ir1 Ir2 89.2(3) . . ?
C1A Ir1 Ir2 93.2(3) . . ?
C1B Ir1 Ir2 152.9(3) . . ?
C1 Ir1 Ir3 90.1(3) . . ?
C1A Ir1 Ir3 148.8(3) . . ?
C1B Ir1 Ir3 96.0(3) . . ?
Ir2 Ir1 Ir3 60.700(14) . . ?
C1 Ir1 Ir4 142.8(3) . . ?
C1A Ir1 Ir4 94.2(4) . . ?
C1B Ir1 Ir4 98.2(3) . . ?
Ir2 Ir1 Ir4 58.979(14) . . ?
Ir3 Ir1 Ir4 58.760(14) . . ?
C2C Ir2 C2 102.7(4) . . ?
C2C Ir2 P2 112.5(3) . . ?
C2 Ir2 P2 96.4(3) . . ?
C2C Ir2 Ir4 153.3(3) . . ?
C2 Ir2 Ir4 102.7(3) . . ?
P2 Ir2 Ir4 72.74(7) . . ?
C2C Ir2 Ir1 107.1(3) . . ?
C2 Ir2 Ir1 98.3(3) . . ?
P2 Ir2 Ir1 133.16(7) . . ?
Ir4 Ir2 Ir1 60.722(15) . . ?
C2C Ir2 Ir3 94.3(3) . . ?
C2 Ir2 Ir3 155.7(3) . . ?
P2 Ir2 Ir3 92.85(7) . . ?
Ir4 Ir2 Ir3 58.981(14) . . ?
Ir1 Ir2 Ir3 59.675(14) . . ?
C3 Ir3 C3C 101.2(5) . . ?
C3 Ir3 P3 96.6(3) . . ?
C3C Ir3 P3 114.7(3) . . ?
C3 Ir3 Ir4 99.4(3) . . ?
C3C Ir3 Ir4 157.3(3) . . ?
P3 Ir3 Ir4 72.01(6) . . ?
C3 Ir3 Ir1 95.5(3) . . ?
C3C Ir3 Ir1 107.5(3) . . ?
P3 Ir3 Ir1 132.57(7) . . ?
Ir4 Ir3 Ir1 60.807(15) . . ?
C3 Ir3 Ir2 152.3(3) . . ?
C3C Ir3 Ir2 98.1(3) . . ?
P3 Ir3 Ir2 93.05(6) . . ?
Ir4 Ir3 Ir2 59.281(15) . . ?
Ir1 Ir3 Ir2 59.625(14) . . ?
C4B Ir4 C4A 98.5(4) . . ?
C4B Ir4 C32 105.3(4) . . ?
C4A Ir4 C32 108.1(4) . . ?
C4B Ir4 Ir3 97.1(3) . . ?
C4A Ir4 Ir3 159.0(3) . . ?
C32 Ir4 Ir3 81.1(2) . . ?
C4B Ir4 Ir2 157.4(3) . . ?
C4A Ir4 Ir2 100.3(3) . . ?
C32 Ir4 Ir2 80.6(2) . . ?
Ir3 Ir4 Ir2 61.738(14) . . ?
C4B Ir4 Ir1 103.5(3) . . ?
C4A Ir4 Ir1 102.0(3) . . ?
C32 Ir4 Ir1 134.2(2) . . ?
Ir3 Ir4 Ir1 60.433(14) . . ?
Ir2 Ir4 Ir1 60.299(14) . . ?
C4B Ir4 P3 90.0(3) . . ?
C4A Ir4 P3 145.4(3) . . ?
C32 Ir4 P3 37.7(2) . . ?
Ir3 Ir4 P3 48.25(5) . . ?
Ir2 Ir4 P3 81.62(5) . . ?
Ir1 Ir4 P3 108.53(5) . . ?
C4B Ir4 P2 142.4(3) . . ?
C4A Ir4 P2 95.0(3) . . ?
C32 Ir4 P2 37.1(2) . . ?
Ir3 Ir4 P2 80.92(5) . . ?
Ir2 Ir4 P2 47.64(5) . . ?
Ir1 Ir4 P2 107.77(5) . . ?
P3 Ir4 P2 60.65(7) . . ?
O1 C1 Ir1 178.3(10) . . ?
O1A C1A Ir1 179.4(12) . . ?
O1B C1B Ir1 179.3(11) . . ?
O2 C2 Ir2 178.9(10) . . ?
O2C C2C Ir2 177.4(10) . . ?
O3 C3 Ir3 179.4(11) . . ?
O3C C3C Ir3 176.6(10) . . ?
O4A C4A Ir4 175.7(10) . . ?
O4B C4B Ir4 171.8(11) . . ?
C32 P2 C200 105.9(5) . . ?
C32 P2 C210 111.6(4) . . ?
C200 P2 C210 99.1(4) . . ?
C32 P2 Ir2 103.5(3) . . ?
C200 P2 Ir2 116.5(3) . . ?
C210 P2 Ir2 119.8(3) . . ?
C32 P2 Ir4 50.2(3) . . ?
C200 P2 Ir4 103.3(3) . . ?
C210 P2 Ir4 154.5(3) . . ?
Ir2 P2 Ir4 59.62(6) . . ?
C32 P3 C310 111.1(4) . . ?
C32 P3 C300 105.4(5) . . ?
C310 P3 C300 98.0(4) . . ?
C32 P3 Ir3 103.3(3) . . ?
C310 P3 Ir3 120.9(3) . . ?
C300 P3 Ir3 117.5(3) . . ?
C32 P3 Ir4 50.9(3) . . ?
C310 P3 Ir4 156.2(3) . . ?
C300 P3 Ir4 102.0(3) . . ?
Ir3 P3 Ir4 59.74(5) . . ?
P2 C32 P3 112.3(5) . . ?
P2 C32 Ir4 92.7(4) . . ?
P3 C32 Ir4 91.5(4) . . ?
P2 C32 H32 120.1(3) . . ?
P3 C32 H32 123.5(3) . . ?
Ir4 C32 H32 105.2(2) . . ?
C201 C200 C205 118.1(11) . . ?
C201 C200 P2 118.6(9) . . ?
C205 C200 P2 123.2(8) . . ?
C200 C201 C202 121.2(11) . . ?
C200 C201 H201 119.4(7) . . ?
C202 C201 H201 119.4(7) . . ?
C201 C202 C203 119.2(12) . . ?
C201 C202 H202 120.4(7) . . ?
C203 C202 H202 120.4(8) . . ?
C204 C203 C202 119.8(13) . . ?
C204 C203 H203 120.1(8) . . ?
C202 C203 H203 120.1(8) . . ?
C203 C204 C205 119.8(13) . . ?
C203 C204 H204 120.1(8) . . ?
C205 C204 H204 120.1(8) . . ?
C204 C205 C200 121.9(11) . . ?
C204 C205 H205 119.1(8) . . ?
C200 C205 H205 119.1(6) . . ?
C211 C210 C215 117.8(10) . . ?
C211 C210 P2 122.3(8) . . ?
C215 C210 P2 120.0(8) . . ?
C210 C211 C212 121.5(11) . . ?
C210 C211 H211 119.2(6) . . ?
C212 C211 H211 119.2(8) . . ?
C213 C212 C211 119.9(12) . . ?
C213 C212 H212 120.0(8) . . ?
C211 C212 H212 120.0(8) . . ?
C214 C213 C212 120.2(12) . . ?
C214 C213 H213 119.9(8) . . ?
C212 C213 H213 119.9(8) . . ?
C213 C214 C215 122.3(12) . . ?
C213 C214 H214 118.8(8) . . ?
C215 C214 H214 118.8(8) . . ?
C210 C215 C214 118.2(11) . . ?
C210 C215 H215 120.9(7) . . ?
C214 C215 H215 120.9(8) . . ?
C305 C300 C301 118.9(10) . . ?
C305 C300 P3 124.6(9) . . ?
C301 C300 P3 116.3(8) . . ?
C302 C301 C300 120.6(11) . . ?
C302 C301 H301 119.7(8) . . ?
C300 C301 H301 119.7(6) . . ?
C303 C302 C301 121.3(13) . . ?
C303 C302 H302 119.3(9) . . ?
C301 C302 H302 119.3(8) . . ?
C302 C303 C304 118.8(12) . . ?
C302 C303 H303 120.6(9) . . ?
C304 C303 H303 120.6(8) . . ?
C303 C304 C305 121.5(12) . . ?
C303 C304 H304 119.3(8) . . ?
C305 C304 H304 119.3(8) . . ?
C300 C305 C304 118.7(12) . . ?
C300 C305 H305 120.7(7) . . ?
C304 C305 H305 120.7(8) . . ?
C311 C310 C315 116.9(9) . . ?
C311 C310 P3 121.9(7) . . ?
C315 C310 P3 121.2(8) . . ?
C310 C311 C312 121.2(9) . . ?
C310 C311 H311 119.4(5) . . ?
C312 C311 H311 119.4(7) . . ?
C313 C312 C311 119.3(10) . . ?
C313 C312 H312 120.3(7) . . ?
C311 C312 H312 120.3(7) . . ?
C314 C313 C312 120.2(10) . . ?
C314 C313 H313 119.9(7) . . ?
C312 C313 H313 119.9(7) . . ?
C313 C314 C315 120.3(11) . . ?
C313 C314 H314 119.8(7) . . ?
C315 C314 H314 119.8(7) . . ?
C314 C315 C310 122.0(11) . . ?
C314 C315 H315 119.0(7) . . ?
C310 C315 H315 119.0(6) . . ?
N P123 C130 114.8(4) . . ?
N P123 C110 113.7(4) . . ?
C130 P123 C110 107.0(5) . . ?
N P123 C120 107.4(4) . . ?
C130 P123 C120 106.3(5) . . ?
C110 P123 C120 107.2(5) . . ?
N P456 C150 107.7(5) . . ?
N P456 C140 112.4(5) . . ?
C150 P456 C140 107.3(5) . . ?
N P456 C160 112.7(4) . . ?
C150 P456 C160 107.6(6) . . ?
C140 P456 C160 108.9(5) . . ?
P123 N P456 141.7(5) . . ?
C111 C110 C115 121.7(11) . . ?
C111 C110 P123 120.1(9) . . ?
C115 C110 P123 118.0(9) . . ?
C110 C111 C112 117.0(12) . . ?
C110 C111 H111 121.5(7) . . ?
C112 C111 H111 121.5(8) . . ?
C113 C112 C111 120.9(13) . . ?
C113 C112 H112 119.5(9) . . ?
C111 C112 H112 119.5(8) . . ?
C114 C113 C112 120.5(12) . . ?
C114 C113 H113 119.8(8) . . ?
C112 C113 H113 119.8(9) . . ?
C113 C114 C115 120.2(13) . . ?
C113 C114 H114 119.9(8) . . ?
C115 C114 H114 119.9(8) . . ?
C110 C115 C114 119.6(12) . . ?
C110 C115 H115 120.2(7) . . ?
C114 C115 H115 120.2(8) . . ?
C125 C120 C121 118.8(10) . . ?
C125 C120 P123 120.6(8) . . ?
C121 C120 P123 120.5(8) . . ?
C122 C121 C120 120.2(10) . . ?
C122 C121 H121 119.9(7) . . ?
C120 C121 H121 119.9(6) . . ?
C123 C122 C121 120.2(11) . . ?
C123 C122 H122 119.9(7) . . ?
C121 C122 H122 119.9(7) . . ?
C124 C123 C122 120.7(12) . . ?
C124 C123 H123 119.6(8) . . ?
C122 C123 H123 119.6(7) . . ?
C123 C124 C125 120.7(12) . . ?
C123 C124 H124 119.6(8) . . ?
C125 C124 H124 119.6(7) . . ?
C120 C125 C124 119.2(11) . . ?
C120 C125 H125 120.4(7) . . ?
C124 C125 H125 120.4(7) . . ?
C135 C130 C131 118.0(10) . . ?
C135 C130 P123 119.7(8) . . ?
C131 C130 P123 122.2(8) . . ?
C132 C131 C130 120.0(11) . . ?
C132 C131 H131 120.0(8) . . ?
C130 C131 H131 120.0(6) . . ?
C131 C132 C133 121.3(12) . . ?
C131 C132 H132 119.3(8) . . ?
C133 C132 H132 119.3(8) . . ?
C134 C133 C132 119.3(13) . . ?
C134 C133 H133 120.3(9) . . ?
C132 C133 H133 120.3(8) . . ?
C133 C134 C135 119.8(13) . . ?
C133 C134 H134 120.1(9) . . ?
C135 C134 H134 120.1(8) . . ?
C130 C135 C134 121.5(11) . . ?
C130 C135 H135 119.2(6) . . ?
C134 C135 H135 119.2(8) . . ?
C145 C140 C141 118.3(11) . . ?
C145 C140 P456 124.0(10) . . ?
C141 C140 P456 117.4(9) . . ?
C142 C141 C140 119.9(14) . . ?
C142 C141 H141 120.0(10) . . ?
C140 C141 H141 120.0(8) . . ?
C143 C142 C141 120.6(17) . . ?
C143 C142 H142 119.7(13) . . ?
C141 C142 H142 119.7(10) . . ?
C142 C143 C144 121.6(19) . . ?
C142 C143 H143 119.2(13) . . ?
C144 C143 H143 119.2(12) . . ?
C143 C144 C145 117.8(17) . . ?
C143 C144 H144 121.1(12) . . ?
C145 C144 H144 121.1(11) . . ?
C140 C145 C144 121.7(14) . . ?
C140 C145 H145 119.2(8) . . ?
C144 C145 H145 119.2(11) . . ?
C151 C150 C155 118.0(11) . . ?
C151 C150 P456 120.2(10) . . ?
C155 C150 P456 121.8(9) . . ?
C150 C151 C152 120.3(15) . . ?
C150 C151 H151 119.9(8) . . ?
C152 C151 H151 119.9(10) . . ?
C153 C152 C151 120.6(15) . . ?
C153 C152 H152 119.7(10) . . ?
C151 C152 H152 119.7(10) . . ?
C154 C153 C152 119.5(14) . . ?
C154 C153 H153 120.2(9) . . ?
C152 C153 H153 120.2(10) . . ?
C153 C154 C155 121.6(14) . . ?
C153 C154 H154 119.2(9) . . ?
C155 C154 H154 119.2(8) . . ?
C150 C155 C154 119.9(11) . . ?
C150 C155 H155 120.1(7) . . ?
C154 C155 H155 120.1(8) . . ?
C161 C160 C165 119.1(11) . . ?
C161 C160 P456 119.6(9) . . ?
C165 C160 P456 120.8(10) . . ?
C162 C161 C160 120.0(13) . . ?
C162 C161 H161 120.0(10) . . ?
C160 C161 H161 120.0(7) . . ?
C163 C162 C161 119.2(17) . . ?
C163 C162 H162 120.4(12) . . ?
C161 C162 H162 120.4(10) . . ?
C162 C163 C164 122.1(18) . . ?
C162 C163 H163 119.0(12) . . ?
C164 C163 H163 119.0(11) . . ?
C163 C164 C165 119.9(17) . . ?
C163 C164 H164 120.1(11) . . ?
C165 C164 H164 120.1(11) . . ?
C164 C165 C160 119.6(14) . . ?
C164 C165 H165 120.2(11) . . ?
C160 C165 H165 120.2(7) . . ?
Cl1 C100 Cl2 112.6(11) . . ?
Cl1 C100 H101 109.1(7) . . ?
Cl2 C100 H101 109.1(7) . . ?
Cl1 C100 H102 109.1(6) . . ?
Cl2 C100 H102 109.1(6) . . ?
H101 C100 H102 107.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 1.864(12) . ?
Ir1 C1A 1.879(14) . ?
Ir1 C1B 1.917(13) . ?
Ir1 Ir2 2.7066(5) . ?
Ir1 Ir3 2.7080(5) . ?
Ir1 Ir4 2.7179(6) . ?
Ir2 C2C 1.892(13) . ?
Ir2 C2 1.899(12) . ?
Ir2 P2 2.287(2) . ?
Ir2 Ir4 2.6703(6) . ?
Ir2 Ir3 2.7359(5) . ?
Ir3 C3 1.872(12) . ?
Ir3 C3C 1.873(12) . ?
Ir3 P3 2.299(2) . ?
Ir3 Ir4 2.6620(6) . ?
Ir4 C4B 1.869(12) . ?
Ir4 C4A 1.871(12) . ?
Ir4 C32 2.274(8) . ?
Ir4 P3 2.931(2) . ?
Ir4 P2 2.956(2) . ?
O1 C1 1.164(12) . ?
O1A C1A 1.178(13) . ?
O1B C1B 1.141(12) . ?
O2 C2 1.137(12) . ?
O2C C2C 1.147(12) . ?
O3 C3 1.157(12) . ?
O3C C3C 1.168(12) . ?
O4A C4A 1.150(12) . ?
O4B C4B 1.142(11) . ?
P2 C32 1.786(9) . ?
P2 C200 1.818(10) . ?
P2 C210 1.840(10) . ?
P3 C32 1.792(9) . ?
P3 C310 1.822(9) . ?
P3 C300 1.841(9) . ?
C32 H32 1.01 . ?
C200 C201 1.364(13) . ?
C200 C205 1.378(14) . ?
C201 C202 1.37(2) . ?
C201 H201 0.93 . ?
C202 C203 1.40(2) . ?
C202 H202 0.93 . ?
C203 C204 1.35(2) . ?
C203 H203 0.93 . ?
C204 C205 1.365(15) . ?
C204 H204 0.93 . ?
C205 H205 0.93 . ?
C210 C211 1.363(13) . ?
C210 C215 1.400(12) . ?
C211 C212 1.388(14) . ?
C211 H211 0.93 . ?
C212 C213 1.35(2) . ?
C212 H212 0.93 . ?
C213 C214 1.30(2) . ?
C213 H213 0.93 . ?
C214 C215 1.42(2) . ?
C214 H214 0.93 . ?
C215 H215 0.93 . ?
C300 C305 1.353(13) . ?
C300 C301 1.391(13) . ?
C301 C302 1.370(15) . ?
C301 H301 0.93 . ?
C302 C303 1.32(2) . ?
C302 H302 0.93 . ?
C303 C304 1.37(2) . ?
C303 H303 0.93 . ?
C304 C305 1.40(2) . ?
C304 H304 0.93 . ?
C305 H305 0.93 . ?
C310 C311 1.375(13) . ?
C310 C315 1.393(12) . ?
C311 C312 1.414(12) . ?
C311 H311 0.93 . ?
C312 C313 1.362(13) . ?
C312 H312 0.93 . ?
C313 C314 1.361(15) . ?
C313 H313 0.93 . ?
C314 C315 1.369(13) . ?
C314 H314 0.93 . ?
C315 H315 0.93 . ?
P123 N 1.573(8) . ?
P123 C130 1.793(10) . ?
P123 C110 1.807(10) . ?
P123 C120 1.810(10) . ?
P456 N 1.594(8) . ?
P456 C150 1.770(11) . ?
P456 C140 1.777(11) . ?
P456 C160 1.797(11) . ?
C110 C111 1.373(14) . ?
C110 C115 1.376(13) . ?
C111 C112 1.40(2) . ?
C111 H111 0.93 . ?
C112 C113 1.37(2) . ?
C112 H112 0.93 . ?
C113 C114 1.34(2) . ?
C113 H113 0.93 . ?
C114 C115 1.377(15) . ?
C114 H114 0.93 . ?
C115 H115 0.93 . ?
C120 C125 1.360(12) . ?
C120 C121 1.371(14) . ?
C121 C122 1.371(14) . ?
C121 H121 0.93 . ?
C122 C123 1.332(14) . ?
C122 H122 0.93 . ?
C123 C124 1.33(2) . ?
C123 H123 0.93 . ?
C124 C125 1.388(15) . ?
C124 H124 0.93 . ?
C125 H125 0.93 . ?
C130 C135 1.378(14) . ?
C130 C131 1.393(13) . ?
C131 C132 1.364(14) . ?
C131 H131 0.93 . ?
C132 C133 1.38(2) . ?
C132 H132 0.93 . ?
C133 C134 1.36(2) . ?
C133 H133 0.93 . ?
C134 C135 1.385(14) . ?
C134 H134 0.93 . ?
C135 H135 0.93 . ?
C140 C145 1.380(14) . ?
C140 C141 1.387(15) . ?
C141 C142 1.37(2) . ?
C141 H141 0.93 . ?
C142 C143 1.36(2) . ?
C142 H142 0.93 . ?
C143 C144 1.36(2) . ?
C143 H143 0.93 . ?
C144 C145 1.40(2) . ?
C144 H144 0.93 . ?
C145 H145 0.93 . ?
C150 C151 1.372(14) . ?
C150 C155 1.378(14) . ?
C151 C152 1.40(2) . ?
C151 H151 0.93 . ?
C152 C153 1.35(2) . ?
C152 H152 0.93 . ?
C153 C154 1.32(2) . ?
C153 H153 0.93 . ?
C154 C155 1.396(15) . ?
C154 H154 0.93 . ?
C155 H155 0.93 . ?
C160 C161 1.389(15) . ?
C160 C165 1.403(15) . ?
C161 C162 1.38(2) . ?
C161 H161 0.93 . ?
C162 C163 1.35(2) . ?
C162 H162 0.93 . ?
C163 C164 1.36(2) . ?
C163 H163 0.93 . ?
C164 C165 1.37(2) . ?
C164 H164 0.93 . ?
C165 H165 0.93 . ?
Cl1 C100 1.66(2) . ?
Cl2 C100 1.72(2) . ?
C100 H101 0.97 . ?
C100 H102 0.97 . ?
